data_BHS
# 
_chem_comp.id                                    BHS 
_chem_comp.name                                  6S-5,6,7,8-TETRAHYDROBIOPTERIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H15 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-12-16 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        241.247 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BHS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1DMI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
BHS N1     N1     N 0 1 Y N N 2.767 6.918  56.280 -1.074 0.384  -2.321 N1     BHS 1  
BHS C2     C2     C 0 1 Y N N 2.166 7.007  57.496 -0.026 0.509  -3.106 C2     BHS 2  
BHS N2     N2     N 0 1 N N N 2.277 8.099  58.209 -0.177 1.098  -4.336 N2     BHS 3  
BHS N3     N3     N 0 1 Y N N 1.451 5.910  57.960 1.204  0.068  -2.729 N3     BHS 4  
BHS C4     C4     C 0 1 Y N N 1.298 4.685  57.207 1.375  -0.515 -1.523 C4     BHS 5  
BHS O4     O4     O 0 1 N N N 0.647 3.766  57.686 2.475  -0.917 -1.173 O4     BHS 6  
BHS C4A    C4A    C 0 1 Y N N 1.952 4.673  55.955 0.265  -0.651 -0.683 C4A    BHS 7  
BHS C8A    C8A    C 0 1 Y N N 2.674 5.781  55.476 -0.967 -0.183 -1.114 C8A    BHS 8  
BHS N5     N5     N 0 1 N N N 1.840 3.547  55.196 0.389  -1.256 0.587  N5     BHS 9  
BHS C6     C6     C 0 1 N N R 2.875 3.330  54.219 -0.694 -1.062 1.564  C6     BHS 10 
BHS C7     C7     C 0 1 N N N 3.450 4.584  53.571 -2.032 -1.247 0.834  C7     BHS 11 
BHS N8     N8     N 0 1 N N N 3.306 5.793  54.284 -2.078 -0.305 -0.293 N8     BHS 12 
BHS "C1'"  "C1'"  C 0 1 N N S 2.458 2.510  52.997 -0.615 0.348  2.150  "C1'"  BHS 13 
BHS "O1'"  "O1'"  O 0 1 N N N 1.086 2.110  53.116 -0.731 1.308  1.098  "O1'"  BHS 14 
BHS "C2'"  "C2'"  C 0 1 N N R 3.377 1.312  52.830 0.726  0.531  2.862  "C2'"  BHS 15 
BHS "O2'"  "O2'"  O 0 1 N N N 4.759 1.737  52.711 0.842  -0.429 3.914  "O2'"  BHS 16 
BHS "C3'"  "C3'"  C 0 1 N N N 2.981 0.480  51.616 0.805  1.942  3.448  "C3'"  BHS 17 
BHS HN21   1HN2   H 0 0 N N N 1.826 8.165  59.121 -1.049 1.416  -4.617 HN21   BHS 18 
BHS HN22   2HN2   H 0 0 N N N 1.967 8.886  57.639 0.587  1.196  -4.924 HN22   BHS 19 
BHS HN3    HN3    H 0 1 N N N 1.025 6.007  58.881 1.961  0.174  -3.327 HN3    BHS 20 
BHS HN5    HN5    H 0 1 N N N 0.927 3.528  54.740 1.170  -1.787 0.810  HN5    BHS 21 
BHS H6     H6     H 0 1 N N N 3.610 2.806  54.872 -0.605 -1.799 2.363  H6     BHS 22 
BHS H71    1H7    H 0 1 N N N 4.526 4.419  53.329 -2.109 -2.269 0.462  H71    BHS 23 
BHS H72    2H7    H 0 1 N N N 3.025 4.702  52.546 -2.855 -1.041 1.518  H72    BHS 24 
BHS HN8    HN8    H 0 1 N N N 4.227 6.213  54.405 -2.874 0.222  -0.461 HN8    BHS 25 
BHS "H1'"  "H1'"  H 0 1 N N N 2.551 3.140  52.081 -1.427 0.490  2.864  "H1'"  BHS 26 
BHS HO1    HO1    H 0 1 N N N 0.827 1.600  52.357 0.003  1.147  0.491  HO1    BHS 27 
BHS "H2'"  "H2'"  H 0 1 N N N 3.273 0.677  53.740 1.538  0.388  2.148  "H2'"  BHS 28 
BHS HO2    HO2    H 0 1 N N N 5.333 0.987  52.606 0.107  -0.268 4.521  HO2    BHS 29 
BHS "H3'1" "1H3'" H 0 0 N N N 3.655 -0.399 51.493 1.761  2.072  3.955  "H3'1" BHS 30 
BHS "H3'2" "2H3'" H 0 0 N N N 1.910 0.172  51.661 0.716  2.674  2.645  "H3'2" BHS 31 
BHS "H3'3" "3H3'" H 0 0 N N N 2.941 1.099  50.689 -0.006 2.084  4.161  "H3'3" BHS 32 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
BHS N1    C2     DOUB Y N 1  
BHS N1    C8A    SING Y N 2  
BHS C2    N2     SING N N 3  
BHS C2    N3     SING Y N 4  
BHS N2    HN21   SING N N 5  
BHS N2    HN22   SING N N 6  
BHS N3    C4     SING Y N 7  
BHS N3    HN3    SING N N 8  
BHS C4    O4     DOUB N N 9  
BHS C4    C4A    SING Y N 10 
BHS C4A   C8A    DOUB Y N 11 
BHS C4A   N5     SING N N 12 
BHS C8A   N8     SING N N 13 
BHS N5    C6     SING N N 14 
BHS N5    HN5    SING N N 15 
BHS C6    C7     SING N N 16 
BHS C6    "C1'"  SING N N 17 
BHS C6    H6     SING N N 18 
BHS C7    N8     SING N N 19 
BHS C7    H71    SING N N 20 
BHS C7    H72    SING N N 21 
BHS N8    HN8    SING N N 22 
BHS "C1'" "O1'"  SING N N 23 
BHS "C1'" "C2'"  SING N N 24 
BHS "C1'" "H1'"  SING N N 25 
BHS "O1'" HO1    SING N N 26 
BHS "C2'" "O2'"  SING N N 27 
BHS "C2'" "C3'"  SING N N 28 
BHS "C2'" "H2'"  SING N N 29 
BHS "O2'" HO2    SING N N 30 
BHS "C3'" "H3'1" SING N N 31 
BHS "C3'" "H3'2" SING N N 32 
BHS "C3'" "H3'3" SING N N 33 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
BHS SMILES           ACDLabs              10.04 O=C1C=2NC(CNC=2N=C(N1)N)C(O)C(O)C                                                                                                            
BHS InChI            InChI                1.02b InChI=1/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4-,6-/m1/s1/f/h11,14H,10H2 
BHS InChIKey         InChI                1.02b FNKQXYHWGSIFBK-PRXXIVDXDX                                                                                                                    
BHS SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)[C@@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N                                                                                             
BHS SMILES           CACTVS               3.341 C[CH](O)[CH](O)[CH]1CNC2=C(N1)C(=O)NC(=N2)N                                                                                                  
BHS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]([C@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O                                                                                               
BHS SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
BHS "SYSTEMATIC NAME" ACDLabs              10.04 (6R)-2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one 
BHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6R)-2-amino-6-[(1S,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one 
# 
